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	hartrees
Energy at 0K	-194.648521
Energy at 298.15K	-194.656082
HF Energy	-193.947220
Nuclear repulsion energy	155.251754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3290	3087	15.90
2	A	3212	3014	2.39
3	A	3201	3003	6.99
4	A	3083	2892	20.20
5	A	1772	1662	0.44
6	A	1542	1447	6.51
7	A	1498	1406	0.02
8	A	1357	1273	0.02
9	A	1302	1222	0.04
10	A	1119	1050	1.72
11	A	1040	976	14.29
12	A	946	887	29.22
13	A	943	884	12.76
14	A	692	649	8.39
15	A	381	357	0.47
16	A	306	287	0.16
17	A	87	82	0.01
18	B	3290	3087	19.75
19	B	3211	3013	8.02
20	B	3201	3003	23.87
21	B	3127	2934	15.38
22	B	1762	1653	10.28
23	B	1504	1412	3.71
24	B	1371	1286	0.12
25	B	1344	1261	3.80
26	B	1212	1137	2.63
27	B	1041	976	17.23
28	B	1003	941	2.81
29	B	944	886	34.94
30	B	925	868	6.73
31	B	618	580	10.49
32	B	462	434	2.28
33	B	97	91	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.666
C2	0.000	1.246	-0.180
C3	0.000	-1.246	-0.180
C4	0.968	2.162	-0.176
C5	-0.968	-2.162	-0.176
H6	-0.883	-0.008	1.318
H7	0.883	0.008	1.318
H8	-0.858	1.369	-0.841
H9	0.858	-1.369	-0.841
H10	0.925	3.042	-0.809
H11	-0.925	-3.042	-0.809
H12	1.841	2.069	0.466
H13	-1.841	-2.069	0.466

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5061	1.5061	2.5143	2.5143	1.0977	1.0977	2.2092	2.2092	3.5053	3.5053	2.7766	2.7766
C2	1.5061		2.4925	1.3329	3.5434	2.1436	2.1348	1.0898	2.8308	2.1159	4.4320	2.1171	3.8467
C3	1.5061	2.4925		3.5434	1.3329	2.1348	2.1436	2.8308	1.0898	4.4320	2.1159	3.8467	2.1171
C4	2.5143	1.3329	3.5434		4.7383	3.2198	2.6234	2.0987	3.5952	1.0851	5.5742	1.0871	5.1193
C5	2.5143	3.5434	1.3329	4.7383		2.6234	3.2198	3.5952	2.0987	5.5742	1.0851	5.1193	1.0871
H6	1.0977	2.1436	2.1348	3.2198	2.6234		1.7661	2.5607	3.0895	4.1346	3.7063	3.5295	2.4277
H7	1.0977	2.1348	2.1436	2.6234	3.2198	1.7661		3.0895	2.5607	3.7063	4.1346	2.4277	3.5295
H8	2.2092	1.0898	2.8308	2.0987	3.5952	2.5607	3.0895		3.2312	2.4447	4.4121	3.0786	3.8075
H9	2.2092	2.8308	1.0898	3.5952	2.0987	3.0895	2.5607	3.2312		4.4121	2.4447	3.8075	3.0786
H10	3.5053	2.1159	4.4320	1.0851	5.5742	4.1346	3.7063	2.4447	4.4121		6.3594	1.8471	5.9498
H11	3.5053	4.4320	2.1159	5.5742	1.0851	3.7063	4.1346	4.4121	2.4447	6.3594		5.9498	1.8471
H12	2.7766	2.1171	3.8467	1.0871	5.1193	3.5295	2.4277	3.0786	3.8075	1.8471	5.9498		5.5388
H13	2.7766	3.8467	2.1171	5.1193	1.0871	2.4277	3.5295	3.8075	3.0786	5.9498	1.8471	5.5388

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.547	C1	C2	H8	115.722
C1	C3	C5	124.547	C1	C3	H9	115.722
C2	C1	C3	111.681	C2	C1	H6	109.829
C2	C1	H7	109.140	C2	C4	H10	121.773
C2	C4	H12	121.726	C3	C1	H6	109.140
C3	C1	H7	109.829	C3	C5	H11	121.773
C3	C5	H13	121.726	C4	C2	H8	119.723
C5	C3	H9	119.723	H6	C1	H7	107.112
H10	C4	H12	116.500	H11	C5	H13	116.500

All results from a given calculation for C₅H₈ (1,4-Pentadiene)

using model chemistry: MP3=FULL/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H8 (1,4-Pentadiene)

using model chemistry: MP3=FULL/6-31G*

States and conformations

All results from a given calculation for C₅H₈ (1,4-Pentadiene)